aspuru-list September 2006

aspuru-list@lists.fas.harvard.edu

6 participants
31 discussions

[Aspuru-Guzik group list] [Fwd: Mathematica Licensing at Harvard University]

by Alan Aspuru-Guzik

Dear Group, If you want to have a copy of Mathematica installed in your home computer, you can do so. Here is the information FYI. Alan

17 years, 7 months

[Aspuru-Guzik group list] Noise policy immediately in effect.

by Alan Aspuru-Guzik

Dear group, I have been making a lot of noise when I come to visit the lab, bothering other people in the same space. For that reason, I will probably now come in to get you and we will have to talk about research outside of the office. Most probably in the tables in the kitchen area, the "living room" area in front of my office, or the meeting room (M114). This is to be better neighbors with others. With regard to talking to each other, please follow the same procedure. If you see me talking a lot in the room, please take me out :) I have a tendency of making too much noise. Yours, Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 7 months

[Aspuru-Guzik group list] Talks about excitations on polymers.

by Alan Aspuru-Guzik

Dear Group, The joint BU-Harvard-MIT student-sponsored theory seminar has started. I paste the two talks (one seminar, one 2-hour talk for students) that Sergei Tretiak will give at MIT. I encourage you to attend to both. I will hopefully be able to go to at least one. Here is the schedule: ** Monday talk ************************************************ Physical Chemistry Seminar: Dr. Sergei Tretiak, Los Alamos National Lab September 11, 2006 4:30pm Location: MIT 56-114 Title: "Photoinduced processes in conjugated polymers and carbon nanotubes: similarities and differences" *************************************************************** ** Wednesday talk (2-hours, with intermission) ** Joint Theoretical Chemistry Seminar - Sergei Tretiak September 13, 2006 4:00 - 6:00p Location: MIT, 24-121 Title: "Nonlinear optical response and photodynamics of conjugated molecules: effects of branching and substitution" Photoexcited dynamics and nonlinear optical response of organic chromophores are investigated using time-dependent density functional theory (TDDFT). Closed expressions for frequency dependent polarizabilities up to the third order are derived and computationally implemented. We find that TDDFT reproduces well the energetics of both one-photon (linear absorption) and two-photon (TPA) states in a variety of donor-acceptor substituted molecules. The absolute magnitudes of TPA cross-sections have a good agreement with experiment as well. Several structurally related large chromophores of different symmetry are further investigated and compared for elucidation of the combined role of branching and charge symmetry on photoluminescence and nonlinear optical response. Branching is observed to lead to both cooperative enhancement of TPA while ensuring high fluorescence quantum yield. New strategies for molecular engineering of nonlinear optical materials are inferred. Finally, we develop reduced exciton scattering model, which attributes excited states to standing waves in quasi-one-dimensional structures branching structures (Bethe lattices), assuming quasi-particle picture of optical excitations. Direct quantum-chemical calculations of branched conjugated phenylacetylene chromophores are used to verify our model and to derive relevant parameters. Complex and non-trivial delocalization patterns of photoexcitations throughout the entire molecular tree can then be universally characterized and understood using the proposed method, completely bypassing 'supramolecular' calculations. Frenkel-exciton models appear as limiting cases of our approach. This opens a new and accurate way to model excited state dynamics and energy transfer in arbitrary dendrimetic structures. *************************************************************** -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 7 months

[Aspuru-Guzik group list] [Fwd: Talk this Friday: Navin Khaneja]

by Alan Aspuru-Guzik

Talk this Friday at MIT. I won't attend but maybe you guys can, if you want.

17 years, 7 months

[Aspuru-Guzik group list] [Fwd: Environmental Events at Harvard 9/7/06 - 9/21/06]

by Alan Aspuru-Guzik

Dear Group, As of today, our group is now part of the Harvard Center for the Environment. http://environment.harvard.edu/academic/aa_natural.htm Here are some of the activities of the center. Sule: I recommend to attend the journal club on the Fischer-Tropp reactions and as most events as possible. Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 7 months

[Aspuru-Guzik group list] Thanks Ivan!

by Alan Aspuru-Guzik

Dear Group, Thanks to Ivan Tubert, we have a bunch of software on the Windows machine, which by the way, has been renamed to either aspuruwin.harvard.edu or shanghai.harvard.edu I attach a Screenshot of the software that Ivan installed (Mathematica, Matlab, Adobe Acrobat, Scifinder Scholar, ChemOffice). Thank you Ivan again, Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 8 months

[Aspuru-Guzik group list] Mark your calendars.

by Alan Aspuru-Guzik

Dear Group, Mark your calendars, Mondays at 1.00 PM is when we meet with the MIT folks. Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 8 months

[Aspuru-Guzik group list] [Fwd: meeting today]

by Alan Aspuru-Guzik

Dear Group, For all intersted, we'll leave 2.30 from the department. Let's meet at my office. -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 8 months

[Aspuru-Guzik group list] Google Calendar.

by Alan Aspuru-Guzik

Dear Group, Preparing for the semester, I am working with Google Calendar now to provide my availability so you know when we can meet, etc. I might set up weekly or bi-weekly meetings with you guys to see how things are going regardless of you knowing that I can talk to you if my time is available. I added Sule, James, Ivan Tubert and Alejandro so they can see my calendar, but I have not added Cheryl, Ali,Masoud or Ivan (Kassal) because I don't know/ignore your Google addresses. Cheryl will have scheduling availability really soon. Let's see how this works, but I think this will be a good resource for all of us to use. You guys can also open your calendars and show availability (if you wish) and then we can schedule things more efficiently. Knowing at least your class schedules will be useful. Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 8 months

[Aspuru-Guzik group list] About the windows computer.

by Alan Aspuru-Guzik

New news about the windows computer. It is currently known as aspuruwin.chem.harvard.edu, and an alias will be created sometime tomorrow to call it shanghai.chem.harvard.edu additionally to aspuruwin. We added a 60 GB partition for more stuff (E:) Please Install *ALL* new software into that partition, I have created E:\Program Files\ and E: \Program Downloads (to download install files) Yours, Alan -- Alán Aspuru-Guzik Assistant Professor Department of Chemistry and Chemical Biology 12 Oxford Street Harvard University Cambridge, MA 02138 Tel: (617)384-8188 Group URL: http://aspuru.chem.harvard.edu

17 years, 8 months

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aspuru-list September 2006